2-methanesulfonyl-1H-imidazole

• ChemBase ID: 284591
• Molecular Formular: C4H6N2O2S
• Molecular Mass: 146.16764
• Monoisotopic Mass: 146.01499844
• SMILES: S(=O)(=O)(c1ncc[nH]1)C
• Canonical SMILES: CS(=O)(=O)c1ncc[nH]1
• InChI: InChI=1S/C4H6N2O2S/c1-9(7,8)4-5-2-3-6-4/h2-3H,1H3,(H,5,6)
• InChIKey: YNKRJGZPPAUPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-1H-imidazole
• IUPAC Traditional name: 2-methanesulfonyl-1H-imidazole
• Synonyms: 2-methanesulfonyl-1H-imidazole

Database IDs

• MDL Number: MFCD01721366
• PubChem SID: 180670122
• PubChem CID: 99390

CALCULATED PROPERTIES

• Acid pKa: 7.361942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6263725
• LogD (pH = 7.4): -0.9238499
• Log P: -0.62066567
• Molar Refractivity: 32.4897 cm^3
• Polarizability: 13.24174 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): -0.206

Product Information

• Purity: 95%